2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol

C16H13N3O — CID 135629145

IUPAC2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C16H13N3O/c20-14-9-5-4-8-13(14)16-17-15(18-19-16)11-10-12-6-2-1-3-7-12/h1-11,20H,(H,17,18,19)/b11-10+
InChIKeySRMLEORVMLVKJQ-ZHACJKMWSA-N
MW263.30 g/mol
LogP3.35
Rot. Bonds3

About 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol

2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 135629145) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID135629145
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESOc1ccccc1-c1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C16H13N3O/c20-14-9-5-4-8-13(14)16-17-15(18-19-16)11-10-12-6-2-1-3-7-12/h1-11,20H,(H,17,18,19)/b11-10+
InChIKeySRMLEORVMLVKJQ-ZHACJKMWSA-N
XLogP3.35
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6E)-6-[(5Z)-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-3-ylidene]cyclohexa-2,4-dien-1-one
CID 389407
2-(5-Phenyl-1H-[1,2,4]triazol-3-yl)-phenol
CID 677535
4-[4-amino-5-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]benzenol
CID 2768020
4-(5-Amino-4H-[1,2,4]triazol-3-yl)-2,6-di-tert-butyl-phenol
CID 135492399
2-(4H-1,2,4-triazol-3-yl)phenol
CID 136008534
4-(4H-1,2,4-triazol-3-yl)phenol
CID 135636849
3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole
CID 155818568
4-(5-Phenyl-4H-[1,2,4]triazol-3-ylazo)-phenol
CID 3115093
2-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-2H-[1,2,4]triazol-3-yl}-phenol
CID 135498001
2-[3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazol-5-yl]phenol
CID 164627196
5-(2-hydroxyphenyl)-N,N,3-trimethyl-1H-1,2,4-triazole-1-sulfonamide
CID 940797
2-{3-[2-(3,4-dimethoxyphenyl)vinyl]-1H-1,2,4-triazol-5-yl}phenol
CID 135425051

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol (CID 135629145) is 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol is Oc1ccccc1-c1n[nH]c(/C=C/c2ccccc2)n1.
What is the InChIKey of 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is SRMLEORVMLVKJQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13N3O/c20-14-9-5-4-8-13(14)16-17-15(18-19-16)11-10-12-6-2-1-3-7-12/h1-11,20H,(H,17,18,19)/b11-10+.
What are the key properties of 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol?
2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 263.30 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 135629145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).